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Molecule
4,6-Dimethyl-2-(Methylsulfonyl)Pyrimidine
CAS: 35144-22-0 · C7H10N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35144-22-0
- Molecular Formula
- C7H10N2O2S
- Molecular Mass
- 186.24 g/mol
Identifiers
CAS Registry Number
35144-22-0
SMILES
Cc1cc(C)nc(S(C)(=O)=O)n1
InChI Key
ZHPSNGCLCHWTRG-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S/c1-5-4-6(2)9-7(8-5)12(3,10)11/h4H,1-3H3
Names and Synonyms
- 4,6-Dimethyl-2-(Methylsulfonyl)Pyrimidine Synonym
- Pyrimidine, 4,6-dimethyl-2-(methylsulfonyl)- Synonym
- 4,6-Dimethyl-2-(methylsulfonyl)pyrimidine Synonym
- 2-(Methylsulfonyl)-4,6-dimethylpyrimidine Synonym
- 2-Methanesulfonyl-4,6-dimethylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.24 g/mol | CAS Common Chemistry |
| 186.236 g/mol | RDKit | |
| 186.229 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1N=C(C=C(N1)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-5-4-6(2)9-7(8-5)12(3,10)11/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHPSNGCLCHWTRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-86 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4,6-Dimethyl-2-(methylsulfonyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.92 Ų | RDKit |
| LogP | 0.49693999999999994 | RDKit |
| 0.4969 | RDKit | |
| Molar Refractivity | 44.61580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 186.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 186.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O2S.
